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DOE OSTI2025

Synthesis of Layered Gold Tellurides AuSbTe and Au 2 Te 3 and Their Semiconducting and Metallic Behavior

Previous studies on natural samples of pampaloite (AuSbTe) revealed the crystal structure of a potentially cleavable and/or exfoliable material, while studies on natural and synthetic montbrayite (Sb-containing Au 2 Te 3 ) claimed various chemical compositions for this low-symmetry compound. Few investigations of synthetic samples have been reported for both materials, leaving much of their chemical, thermal, and electronic characteristics unknown. Here, in this study, we investigate the stability, electronic properties, and synthesis of the gold antimony tellurides AuSbTe and Au 1.9 Sb 0.46 Te 2.64 (montbrayite). Differential thermal analysis and in situ powder X-ray diffraction revealed that AuSbTe is incongruently melting, while Au 1.9 Sb 0.46 Te 2.64 is congruently melting. Calculations of the band structures and four-point resistivity measurements showed that AuSbTe is a semiconductor and Au 1.9 Sb 0.46 Te 2.64 a metal. Various synthesis attempts confirmed the limited stable chemical composition of Au 1.9 Sb 0.46 Te 2.64 , identified successful methods to synthesize both compounds, and highlighted the challenges associated with single-crystal synthesis of AuSbTe.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Analysis of energy states in modulation doped multiquantum well heterostructures

A precise and effective numerical procedure to model the band diagram of modulation doped multiquantum well heterostructures is presented. This method is based on a self-consistent iterative solution of the Schroedinger equation and the Poisson equation. It can be used rather easily in any arbitrary modulation-doped structure. In addition to confined energy subbands, the unconfined states can be calculated as well. Examples on realistic device structures are given to demonstrate capabilities of this procedure. The numerical results are in good agreement with experiments. With the aid of this method the transitions involving both the confined and unconfined conduction subbands in a modulation doped AlGaAs/GaAs superlattice, and in a strained layer InGaAs/GaAs superlattice are identified. These results represent the first observation of unconfined transitions in modulation doped multiquantum well structures.

Ji, G.↗

NASA NTRS2007

High Resolution Millimeter Wave Inspecting of the Orbiter Acreage Heat Tiles of the Space Shuttle

Presence of defects such as disbonds, delaminations, impact damage, in thermal protection systems can significantly reduce safety of the Space Shuttle and its crew. The physical cause of Space Shuttle Columbia's catastrophic failure was a breach in its thermal protection system, caused by a piece of external tank insulating foam separating from the external tank and striking the leading edge of the left wing of the orbiter. There is an urgent need for a rapid, robust and life-circle oriented nondestructive testing (NDT) technique capable of inspecting the external tank insulating foam as well as the orbiter's protective (acreage) heat tiles and its fuselage prior and subsequent to a launch. Such a comprehensive inspection technique enables NASA to perform life-cycle inspection on critical components of the orbiter and its supporting hardware. Consequently, NASA Marshall Space Flight Center initiated an investigation into several potentially viable NDT techniques for this purpose. Microwave and millimeter wave NDT methods have shown great potential to achieve these goals. These methods have been successfully used to produce images of the interior of various complex, thick and thin external tank insulating foam structures for real focused reflectometer at operating frequency from 50-100 GHz and for synthetic aperture techniques at Ku-band (12-18 GHz) and K-band (18-26 GHz). Preliminary results of inspecting heat tile specimens show that increasing resolution of the measurement system is an important issue. This paper presents recent results of an investigation for the purpose of detecting anomalies such as debonds and corrosion in metal substrate in complex multi-sectioned protective heat tile specimens using a real focused 150 GHz (D-band) reflectometer and wide-band millimeter wave holography at 33-50, GHz (Q-band).

Case, J. T.↗

DOE OSTI2025

The Electron Thermal Conductivity of Pu and Zr Substituted $\mathcal{γ}$-U

Uranium alloys are attractive recycled nuclear fuels because of their high thermal conductivity (𝑘) and fissile density. Limited experimental studies of the 𝑘 of U-Pu-Zr alloys in the range of 15 to 20 wt% Pu and 6 to 15 wt% Zr indicate that increasing the content of either Zr or Pu tends to lower 𝑘. However, which element has the greater effect on 𝑘, and the associated mechanisms, remains unclear. Here, in this study, the electron thermal conductivity (𝑘 𝑒 ) of U-Pu-Zr compositions are calculated using density functional theory. The electronic structure is evaluated to understand the effects of plutonium (Pu) and zirconium (Zr) substitution on the 𝑘 𝑒 of 𝛾-U. Alloys of up to 37.5 at. % Pu and 37.5 at. % Zr are examined. Two methods are applied to calculate 𝑘 𝑒 ; we find that the accuracy of each method depends on the electronic and mass similarities between the solute and solvent atoms. Specifically, when the solute atom is similar in electronic structure and mass, the more accurate method is that which employs the electron relaxation time of 𝛾-U, while if the elements are dissimilar, a mixed method that mixes several parameters associated with JNW_S⁢3033426825100132 from each element in the alloy is best. The introduction of all alloying elements decreases 𝑘 𝑒 ; however, in binary compounds, Pu and Zr have different effects. Pu flattens the electronic bands but compensates for this deleterious effect by increasing electron density near the Fermi level. Zr flattens the electronic bands more severely without adding electron density near the Fermi level. Therefore, Zr decreases 𝑘 𝑒 more than Pu in binary compounds. In ternary compounds, the difference between Pu and Zr is minimal due to the phononic change from the large mass change of Zr substitution, even at 12.5 at. %. Thus, we predict that higher loadings of Pu, and potentially other actinides, can be added to U-Pu-Zr compositions for faster recycling of spent fuel without sacrificing 𝑘. We also note that these 𝑘 𝑒 calculation methods can be applied to non-fuel alloys that require 𝑘 𝑒 predictions, such as cladding, heat exchanger, and structural materials.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2013

The Meteorology of Storms that Produce Narrow Bipolar Events

Narrow Bipolar Events (NBEs) are compact intracloud discharges that produce the most powerful lightning‐related radio frequency signals that have been observed. However, their luminosity is below the threshold for detectability from current and past spaceborne optical sensors. NBEs have been loosely associated with convective intensity, but their occurrence tends to be highly localized in time and space within a thunderstorm, and there remain many questions about whether and to what extent they are significantly related to meteorological processes within thunderstorms. Using the North Alabama Lightning Mapping Array (NALMA), the National Lightning Detection Network, and available Doppler and polarimetric radar data, case studies will be presented for storm events that produced large numbers of NBEs (~10s‐100s) during their lifetimes. NBEs are documented via a method that identifies high peak power (>40‐50 dBW) initial VHF sources within a specific altitude band in the upper levels of thunderstorms. The production of NBEs, including spatial and temporal variability, will be compared to the radar‐inferred kinematic and microphysical structure and evolution of thunderstorms, as well as their NALMA‐ and NLDN‐inferred electrical characteristics. The results should provide new insights into the relationships between NBEs and thunderstorm processes.

Lang, Timothy J.↗

NASA NTRS2019

The Large UV/Optical/Infrared Surveyor Decadal Mission Concept Thermal System Architecture

The Large Ultraviolet/Optical/Infrared (LUVOIR) Surveyor is one of four large strategic mission concept studies commissioned by NASA for the 2020 Decadal Survey in Astronomy and Astrophysics. Slated for launch to the second Lagrange point (L2) in the mid-to-late 2030s, LUVOIR seeks to directly image habitable exoplanets around sun-like stars, characterize their atmospheric and surface composition, and search for biosignatures, as well as study a large array of astrophysics goals including galaxy formation and evolution. Two observatory architectures are currently being considered which bound the trade-off between cost, risk, and scientific return: a 15-meter diameter segmented aperture primary mirror in a three-mirror anastigmat configuration, and an 8-meter diameter unobscured segmented aperture design. To achieve its science objectives, both architectures require milli-Kelvin level thermal stability over the optics, structural components, and interfaces to attain picometer wavefront RMS stability. A 270 Kelvin operational temperature was chosen to balance the ability to perform science in the near-infrared band and the desire to maintain the structure at a temperature with favorable material properties and lower contamination accumulation. This paper will focus on the system-level thermal designs of both LUVOIR observatory architectures. It will detail the various thermal control methods used in each of the major components - the optical telescope assembly, the spacecraft bus, the sunshade, and the suite of accompanying instruments - as well as provide a comprehensive overview of the analysis and justification for each design decision. It will additionally discuss any critical thermal challenges faced by the engineering team should either architecture be prioritized by the Astro2020 Decadal Survey process to proceed as the next large strategic mission for development.

Yang, Kan↗

NASA NTRS2019

The Large UV/Optical/Infrared Surveyor Decadal Mission Concept Thermal System Architecture

Yang, Kan↗

NASA NTRS1991

Integrated force method - Compatibility conditions of structural mechanics for finite element analysis

The equilibrium equations and the compatibility conditions are fundamental to the analyses of structures. However, anyone who undertakes even a cursory generic study of the compatibility conditions can discover, with little effort, that historically this facet of structural mechanics had not been adequately researched by the profession. Now the compatibility conditions (CC's) have been researched and are understood to a great extent. For finite element discretizations, the CC's are banded and can be divided into three distinct categories: (1) the interface CC's, (2) the cluster or field CC's, and (3) the external CC's. The generation of CC's requires the separating of a local region, then writing the deformation displacement relation (ddr) for the region, and finally, the eliminating of the displacements from the ddr. The procedure to generate all three types of CC's is presented and illustrated through examples of finite element models. The uniqueness of the CC's thus generated is shown. The utilization of CC's has resulted in the novel integrated force method (IFM). The solution that is obtained by the IFM converges with a significantly fewer number of elements, compared to the stiffness and the hybrid methods.

Patnaik, Surya N.↗

DOE OSTI2026

Structure−Property Relationships in a Series of Hybrid Halopyridinium Ruthenium(IV) Halides

Reported is the synthesis and characterization of a family of hybrid ruthenium halides consisting of haloruthenium octahedra (X = Cl, Br) charge balanced with halopyridinium (XPy; X= H, Cl, Br, I) organic cations which assemble via noncovalent interactions between ion pairs. Diffuse reflectance spectroscopy showed that compounds containing RuBr 6 2- octahedra displayed a lower bandgap (1.05 eV< x < 1.08 eV) compared to compounds with RuCl 6 2- octahedra (1.22 eV < x < 1.43 eV). Additionally, computational density functional theory (DFT) based natural bonding orbital (NBO) analysis and density of state (DOS) methods were used to characterize second-sphere non-covalent interaction strengths and elucidate molecular orbital perturbations to elucidate their influence on Ru-X orbital constructs and in turn rationalize band gap trends. Analyses showed ligand to metal charge transfer is responsible for the small bandgap energies and are unperturbed by second-sphere interactions. Here, this report serves as a platform for probing the relationship between the structural and photophysical properties within the haloruthenium family of low dimensional transition metal halide perovskites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Lattice Structure and Dynamics of Sparse Molecular Crystals: OsO 4 and RuO 4

OsO 4 and RuO 4 are molecular oxides with unique tetrameric structures and rare +8 oxidation states. Accurately modeling their properties remains challenging for density functional theory (DFT) due to weak intertetramer interactions, which standard functionals fail to capture. Here, in this work, we show that the van der Waals (vdW)-corrected density functional (vdW-DF-optB86b) provides structural parameters that are much closer to experimental values than the standard generalized gradient approximation, with volume predictions that fall within the experimentally observed range. Phonon band structure analysis shows that the inclusion of vdW interactions stabilizes soft phonon modes, highlighting the importance of dispersion corrections for accurate predictions of lattice dynamics. Experimental measurements of the phonon density of states for OsO 4 , obtained via inelastic neutron scattering, demonstrate good agreement with our vdW-DF-optB86b calculations. These results validate OsO 4 and RuO 4 as valuable benchmarks for structural and vibrational calculations via vdW-corrected DFT methods and offer insights for studying the broader class of sparse molecular materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2022

Multiple Scattering Effects of Trees on L-band Microwave Using a Hybrid Method

The multiple scattering of electromagnetic waves in forests is studied using a two-step hybrid method. First, the T-matrix of a single tree is calculated based on its far-field computed with the full-wave simulations of the FEKO software. The T-matrix captures the multiple scattering caused by the tree structure. Second, the the interactions among different trees are considered using the T-matrices of the individual trees and the Foldy-Lax equations. The result of the two-step hybrid method is validated with FEKO by solving scattering from two trees directly. The multiple scattering effects are illustrated by the field solutions.

Yueh, Simon↗

NASA NTRS2011

High-Operating-Temperature Barrier Infrared Detector with Tailorable Cutoff Wavelength

A mid-wavelength infrared (MWIR) barrier photodetector is capable of operating at higher temperature than the prevailing MWIR detectors based on InSb. The standard high-operating-temperature barrier infrared detector (HOT-BIRD) is made with an InAsSb infrared absorber that is lattice-matched to a GaSb substrate, and has a cutoff wavelength of approximately 4 microns. To increase the versatility and utility of the HOT-BIRD, it is implemented with IR absorber materials with customizable cutoff wavelengths. The HOT-BIRD can be built with the quaternary alloy GaInAsSb as the absorber, GaAlSbAs as the barrier, on a lattice-matching GaSb substrate. The cutoff wavelength of the GaInAsSb can be tailored by adjusting the alloy composition. To build a HOT-BIRD requires a matching pair of absorber and barrier materials with the following properties: (1) their valence band edges must be approximately the same to allow unimpeded hole flow, while their conduction band edges should have a large difference to form an electron barrier; and (2) the absorber and the barrier must be respectively lattice-matched and closely lattice-matched to the substrate to ensure high material quality and low defect density. To make a HOT-BIRD with cutoff wavelength shorter than 4 microns, a GaInAsSb quaternary alloy was used as the absorber, and a matching GaAlSbAs quaternary alloy as the barrier. By changing the alloy composition, the band gap of the quaternary alloy absorber can be continuously adjusted with cutoff wavelength ranging from 4 microns down to the short wavelength infrared (SWIR). By carefully choosing the alloy composition of the barrier, a HOT-BIRD structure can be formed. With this method, a HOT-BIRD can be made with continuously tailorable cutoff wavelengths from 4 microns down to the SWIR. The HOT-BIRD detector technology is suitable for making very-large-format MWIR/SWIR focal plane arrays that can be operated by passive cooling from low Earth orbit. High-operating temperature infrared with reduced cooling requirement would benefit space missions in reduction of size, weight, and power, and an increase in mission lifetime.

Ting, David Z.↗

NASA NTRS2001

Narrow band emission from lithographically defined photonic bandgap structures in silicon: matching theory and experiment

The authors previously reported discovery of narrow, thermal emission bands from symmetrically patterned features etched into silicon wafers. In this paper, we report further results that show the measured absorption peaks for such patterned surfaces match theoretical calculations of the complete electrodynamic problem solved using the Transfer Matrix Method (TMM).

photonic↗

NASA NTRS1994

Deep HST imaging of distant weak radio and field galaxies

We present deep Hubble Space Telescope (HST) Wide-Field Camera (WFC) V- and I-band images of three distant weak radio galaxies with z = 0.311-2.390 and seven field galaxies with z = 0.131-0.58. The images were deconvolved with both the Lucy and multiresolution CLEAN methods, which yield a restoring Full Width at Half Maximum (FWHM) of less than or equal to 0.2 sec, (nearly) preserve photons and signal-to-noise ratio at low spatial frequencies, and produce consistent light profiles down to our 2 sigma surface brightness sensitivity limit of V approximately 27.2 and I approximately 25.9 mag/sq arcsec. Multi-component image modeling was used to provide deconvolution-independent estimates of structural parameters for symmetric galaxies. We present 12-band (m(sub 2750) UBVRIgriJHK) photometry for a subset of the galaxies and bootstrap the unknown FOC/48 zero point at 2750 A in three independent ways (yielding m(sub 2750) = 21.34 +/- 0.09 mag for 1.0 e(-)/s). Two radio galaxies with z = 0.311 and 0.528, as well as one field galaxy with z = 0.58, have the colors and spectra of early-type galaxies, and a(exp 1/4)-like light profiles in the HST images. The two at z greater than 0.5 have little or no color gradients in V - I and are likely giant ellipticals, while the z = 0.311 radio galaxy has a dim exponential disk and is likely an S0. Six of the seven field galaxies have light profiles that indicate (small) inner bulges following a(exp 1/4) laws and outer exponential disks, both with little or no color gradients. These are (early-type) spiral galaxies with z = 0.131-0.528. About half have faint companions or bars. One shows lumpy structure, possibly a merger. The compact narrow-line galaxy 53W002 at z = 2.390 has less than or = 30% +/- 10% of its HST V and I flux in the central kiloparsec (due to its weak Active Galactic Nucleus (AGN)). Most of its light (V approximately equal to 23.3) occurs in a symmetric envelope with a regular a(exp 1/4)-like profile of effective radius a approximately equal to 1.1 sec (approximately equal to 12 kpc for H(sub 0) = 50, q(sub 0) = 0.1. Its (HST) V - I color varies at most from approximately 0.3 mag at a approximately equal to 0.2 sec to approximately 1.2 mag at a approximately greater than 0.4 sec, and possibly to approximately greater than 2.2 mag at a approximately greater than 1.2 sec. Together with its I - K color (approximately equal to 2.5 mag for a approximately greater than 1.0 sec-2.0 sec), this is consistent with an aging stellar population approximately 0.3-0.5 Gyr old in the galaxy center (a approx. less than 2 kpc radius), and possibly approximately 0.5-1.0 Gyr old at a approximately greater than 10 kpc radius. While its outer part may thus have started to collapse at z = 2.5-4, its inner part still is aligned with its redshifted Ly(alpha) cloud and its radio axis, possibly caused by star formation associated with the radio jet, or by reflection from its AGN cone.

Windhorst, R. A.↗

DOE OSTI2025

Constrained nuclear–electronic orbital method for periodic density functional theory: Application to H 2 chemisorption on Si(001) surfaces

The nuclear–electronic orbital (NEO) method provides a powerful computational framework for incorporating nuclear quantum effects (NQE) in electronic structure calculations beyond the Born–Oppenheimer approximation. By incorporating additional constraints to the position operator on quantum particles like protons, the NEO method enables calculation of effective potential that accounts for NQE. Here, in this work, we present a new constrained NEO (cNEO) formulation for density functional theory (cNEO-DFT) calculations in the context of extended periodic systems. Using the nudged elastic band method, we discuss an application of the cNEO-DFT approach to studying the adsorption of a hydrogen molecule on the Si(001) surfaces. The calculation shows how NQE impacts the reaction energetics. The proton density changes are computed along the reaction pathways. This work demonstrates the capability of the new cNEO-DFT method to study a wide range of chemical processes, such as surface reactions where the quantum nature of light atoms like protons is non-negligible.

Chemical processes↗

DOE OSTI2025

Substitutional doping of 2D transition metal dichalcogenides for device applications: Current status, challenges and prospects

Two-dimensional (2D) transition metal dichalcogenides (TMDs) have emerged as a class of materials with exceptional electronic, optical, and mechanical properties, making them highly tunable for diverse applications in nanoelectronics, optoelectronics, and catalysis. Here, this review focuses on substitutional doping of TMDs, a key strategy to tailor their properties and enhance device performance, with a focus on its applications over the past five years (2019–2024). We delve into both theoretical and experimental doping approaches, including established methods like chemical vapor transport (CVT) and chemical vapor deposition (CVD) alongside liquid phase exfoliation (LPE) and post-synthesis treatments. Advanced growth techniques are also explored. Challenges like dopant uniformity, concentration control, and stability are addressed. The influence of various dopants on the electronic band structure, carrier concentration, and defect engineering is analyzed in detail. We further explore recent advancements in utilizing doped TMDs for field-effect transistors (FETs), photodetectors, sensors, photovoltaics, optoelectronic devices, energy storage and conversion, and even quantum computers. By examining both the potential and limitations of substitutional doping, this review aims to propel future research and technological advancements in this exciting field.

36 MATERIALS SCIENCE↗

DOE OSTI2024

The structure and interaction of polymers affects secondary cell wall banding patterns in Arabidopsis

Abstract Xylem tracheary elements (TEs) synthesize patterned secondary cell walls (SCWs) to reinforce against the negative pressure of water transport. VASCULAR-RELATED NAC-DOMAIN 7 (VND7) induces differentiation, accompanied by cellulose, xylan, and lignin deposition into banded domains. To investigate the effect of polymer biosynthesis mutations on SCW patterning, we developed a method to induce tracheary element transdifferentiation of isolated protoplasts, by transient transformation with VND7. Our data showed that proper xylan elongation is necessary for distinct cellulose bands, cellulose–xylan interactions are essential for coincident polymer patterns, and cellulose deposition is needed to override the intracellular organization that yields unique xylan patterns. These data indicate that a properly assembled cell wall network acts as a scaffold to direct polymer deposition into distinctly banded domains. We describe the transdifferentiation of protoplasts into TEs, providing an avenue to study patterned SCW biosynthesis in a tissue-free environment and in various mutant backgrounds.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Discovery and Synthesis of a Family of Boride Altermagnets

Borides are a rich material family. To push the boundaries of borides’ properties and applications into broader fields, we have conducted systematic theoretical and experimental searches for synthesizable phases in ternary borides TM 2 B 2 (T = 3d, M = 4d/5d transition metals). We find that TM 2 B 2 in the FeMo 2 B 2 -type and CoW 2 B 2 -type structures form a large family of stable/metastable materials of 120 members. Among them, we identify 40 materials with stable magnetic solutions. Further, we discover 11 altermagnets in the FeMo 2 B 2 -type structure. So far, boride altermagnets are rare. In these altermagnets, T = Fe or Mn atoms are arranged in parallel T-chains with strong ferromagnetic intrachain couplings and antiferromagnetic interchain couplings. They simultaneously exhibit electronic band spin splitting, typical of ferromagnetism, and zero net magnetization, typical of antiferromagnetism. They also exhibit magnonic band chiral splitting. Both effects originate from the unique altermagnetic symmetries crucially constrained by the nonmagnetic atoms in the structure. Transport properties of relevance to spintronic applications, including the strain-induced spin-splitter effect and anomalous Hall effect, are predicted. An iodine-assisted synthesis method for TM 2 B 2 is developed, using which 7 of the predicted low-energy phases are experimentally synthesized and characterized, including 4 altermagnets. This work expands the realm of borides by offering new opportunities for studying altermagnetism and altermagnons in borides. It also provides valuable insights into the discovery and design of altermagnets. Here, by demonstrating that altermagnets can exist as families sharing a common motif, this work paves a feasible route for discovering altermagnets by elemental substitutions and high-throughput computations.

Chemical structure↗